Compound Detail
CHEMBL1774952
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
c1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL1774952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLOSFYPEJDBLJU-NPFDHJKDSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
845.3
MW (Da)
12.49
ALogP
8
HBA
2
HBD
56.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.57
EC50 2 meas. best 8.14
IC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.14 | 8.14 | 7.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.27 | nM | 9.57 | Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... | 21482470 |
| Mu-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... | 21482470 |
| Kappa-type opioid receptor | EC50 | = | 7.3 | nM | 8.14 | Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... | 21482470 |
| Mu-type opioid receptor | EC50 | = | 22.0 | nM | 7.66 | Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... | 21482470 |
| Delta-type opioid receptor | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... | 21482470 |
| Mu-type opioid receptor | IC50 | = | 390.0 | nM | 6.41 | Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed ... | 21482470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21482470 | 10.1016/j.bmc.2011.03.052 | Mu-type opioid receptor | 5 |
| 21482470 | 10.1016/j.bmc.2011.03.052 | Kappa-type opioid receptor | 5 |
| 21482470 | 10.1016/j.bmc.2011.03.052 | Unchecked | 2 |
| 21482470 | 10.1016/j.bmc.2011.03.052 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine